Wall clock time and date at job start Mon Jan 13 2020 18:03:14 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21553 * 1 3 3 N 1.34777 * 119.99924 * 2 1 4 4 C 1.46499 * 120.00199 * 359.97438 * 3 2 1 5 5 C 1.50701 * 109.47264 * 180.02562 * 4 3 2 6 6 N 1.32097 * 126.53647 * 270.31080 * 5 4 3 7 7 N 1.28936 * 107.64340 * 179.97438 * 6 5 4 8 8 N 1.28787 * 108.89594 * 0.02562 * 7 6 5 9 9 N 1.28945 * 108.89008 * 359.75045 * 8 7 6 10 10 C 1.47850 * 120.00185 * 179.71954 * 2 1 3 11 11 C 1.39578 * 120.14632 * 180.27580 * 10 2 1 12 12 C 1.37947 * 119.85386 * 179.97438 * 11 10 2 13 13 C 1.38364 * 120.14398 * 0.02703 * 12 11 10 14 Xx 1.81003 * 119.84969 * 180.02562 * 13 12 11 15 14 F 7.66765 * 120.00072 * 179.70694 * 2 1 3 16 15 F 1.60998 * 89.99865 * 134.99886 * 14 13 12 17 16 F 1.60999 * 89.99964 * 314.99414 * 14 13 12 18 17 F 1.61007 * 89.99868 * 224.99560 * 14 13 12 19 18 F 1.60990 * 90.00271 * 44.99653 * 14 13 12 20 19 C 1.38359 * 120.29636 * 359.97438 * 13 12 11 21 20 C 1.37954 * 120.13894 * 359.74534 * 20 13 12 22 21 H 0.97001 * 119.99727 * 180.02562 * 3 2 1 23 22 H 1.08998 * 109.47134 * 300.00670 * 4 3 2 24 23 H 1.08997 * 109.46691 * 60.00285 * 4 3 2 25 24 H 1.07999 * 120.06746 * 359.96107 * 11 10 2 26 25 H 1.07997 * 119.92764 * 180.02562 * 12 11 10 27 26 H 1.07994 * 119.93113 * 180.02562 * 20 13 12 28 27 H 1.08005 * 120.07205 * 180.02562 * 21 20 13 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2155 0.0000 0.0000 3 7 1.8894 1.1672 0.0000 4 6 1.1569 2.4359 -0.0006 5 6 2.1362 3.5814 -0.0011 6 7 2.6516 4.1759 1.0600 7 7 3.4431 5.1040 0.6421 8 7 3.4376 5.1082 -0.6458 9 7 2.6467 4.1792 -1.0629 10 6 1.9548 -1.2804 0.0063 11 6 3.3506 -1.2839 0.0121 12 6 4.0343 -2.4820 0.0185 13 6 3.3394 -3.6785 0.0185 14 9 5.0494 -6.6402 0.0340 15 9 3.2530 -5.8119 1.1628 16 9 5.2359 -4.6800 -1.1077 17 9 3.2641 -5.8186 -1.1140 18 9 5.2247 -4.6734 1.1691 19 6 1.9558 -3.6821 0.0127 20 6 1.2600 -2.4909 0.0122 21 1 2.8594 1.1672 -0.0004 22 1 0.5305 2.4934 -0.8907 23 1 0.5300 2.4938 0.8892 24 1 3.8940 -0.3506 0.0114 25 1 5.1142 -2.4861 0.0234 26 1 1.4194 -4.6194 0.0132 27 1 0.1800 -2.4950 0.0081 RHF calculation, no. of doubly occupied orbitals= 55 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019679963.mol2 28 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:03:14 Heat of formation + Delta-G solvation = 391.292107 kcal Electronic energy + Delta-G solvation = -24813.651459 eV Core-core repulsion = 19810.223999 eV Total energy + Delta-G solvation = -5003.427460 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 296.062 amu Computer time = 5.37 seconds Orbital eigenvalues (eV) -44.61316 -44.37904 -43.88022 -43.76982 -43.54543 -43.46442 -41.80533 -39.93528 -36.30809 -33.34904 -32.97227 -32.90383 -31.82342 -27.92320 -24.88676 -24.34253 -23.04650 -22.00165 -21.79768 -19.66122 -17.76254 -16.81781 -16.65526 -16.54403 -16.42961 -16.04204 -15.58933 -15.44201 -15.30941 -15.15599 -14.86243 -14.75834 -14.47198 -14.36198 -14.21126 -14.09768 -14.00279 -13.82837 -13.72015 -13.47625 -13.39591 -13.21477 -12.87626 -12.53084 -12.42108 -12.10594 -11.53323 -11.29107 -11.12121 -10.98224 -10.90191 -10.77992 -10.74676 -10.26778 -10.13508 -5.27724 -4.85407 -3.19339 -1.19839 -0.55621 1.19461 1.50286 2.09483 2.14492 2.35012 2.56693 2.87240 3.09492 3.30238 3.37076 3.49256 4.01867 4.17570 4.18288 4.27305 4.35726 4.55581 4.65763 4.78526 5.11150 5.24023 5.54503 5.77376 6.18887 6.29302 6.88622 8.94849 Molecular weight = 296.06amu Principal moments of inertia in cm(-1) A = 0.026452 B = 0.003492 C = 0.003256 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1058.263260 B = 8015.753074 C = 8598.275509 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.550 6.550 2 C 0.568 3.432 3 N -0.700 5.700 4 C 0.247 3.753 5 C 0.043 3.957 6 N -0.387 5.387 7 N -0.213 5.213 8 N -0.213 5.213 9 N -0.388 5.388 10 C -0.108 4.108 11 C -0.013 4.013 12 C -0.109 4.109 13 C 0.378 3.622 14 F -0.067 7.067 15 F -0.212 7.212 16 F -0.256 7.256 17 F -0.205 7.205 18 F -0.116 7.116 19 C -0.105 4.105 20 C 0.015 3.985 21 H 0.409 0.591 22 H 0.089 0.911 23 H 0.090 0.910 24 H 0.198 0.802 25 H 0.196 0.804 26 H 0.200 0.800 27 H 0.211 0.789 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.489 -18.101 0.751 18.449 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.429 6.429 2 C 0.354 3.646 3 N -0.352 5.352 4 C 0.120 3.880 5 C -0.239 4.239 6 N -0.253 5.253 7 N -0.205 5.205 8 N -0.205 5.205 9 N -0.253 5.253 10 C -0.111 4.111 11 C -0.031 4.031 12 C -0.126 4.126 13 C 0.373 3.627 14 F -0.067 7.067 15 F -0.211 7.211 16 F -0.254 7.254 17 F -0.204 7.204 18 F -0.116 7.116 19 C -0.122 4.122 20 C -0.003 4.003 21 H 0.246 0.754 22 H 0.107 0.893 23 H 0.108 0.892 24 H 0.215 0.785 25 H 0.213 0.787 26 H 0.217 0.783 27 H 0.228 0.772 Dipole moment (debyes) X Y Z Total from point charges -3.656 -17.166 0.748 17.567 hybrid contribution 0.941 -1.538 -0.027 1.804 sum -2.715 -18.704 0.721 18.914 Atomic orbital electron populations 1.90840 1.13840 1.87447 1.50767 1.17897 0.86857 0.83040 0.76809 1.45891 1.11238 1.04915 1.73148 1.18960 0.89270 0.76271 1.03454 1.25905 1.06442 1.04393 0.87179 1.74646 1.11795 1.08271 1.30554 1.77999 1.18787 1.17657 1.06044 1.78003 1.18751 1.17678 1.06072 1.74656 1.11979 1.08120 1.30563 1.20434 0.94062 0.94361 1.02263 1.21757 0.92122 0.95207 0.93975 1.21850 1.06274 0.83895 1.00575 1.27589 0.79869 0.46175 1.09092 1.99964 1.56710 1.67862 1.82193 1.99931 1.38506 1.84140 1.98488 1.99927 1.96813 1.94533 1.34171 1.99913 1.57932 1.82106 1.80460 1.99949 1.61394 1.87361 1.62859 1.21935 0.87331 1.02602 1.00380 1.21666 1.02494 0.84270 0.91887 0.75388 0.89289 0.89227 0.78481 0.78696 0.78284 0.77221 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 193. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.55 -14.09 16.35 -3.88 -0.06 -14.16 15 2 C 0.57 11.30 7.77 86.79 0.67 11.97 15 3 N -0.70 -16.90 5.50 -469.71 -2.58 -19.49 15 4 C 0.25 8.11 6.30 85.63 0.54 8.65 15 5 C 0.04 1.97 7.73 138.59 1.07 3.04 15 6 N -0.39 -20.01 12.43 -51.29 -0.64 -20.65 15 7 N -0.21 -12.05 13.47 37.02 0.50 -11.55 15 8 N -0.21 -12.07 13.47 37.02 0.50 -11.57 15 9 N -0.39 -20.07 12.43 -51.29 -0.64 -20.71 15 10 C -0.11 -1.24 5.87 -20.09 -0.12 -1.36 15 11 C -0.01 -0.11 9.54 22.52 0.21 0.11 15 12 C -0.11 -1.17 8.60 22.23 0.19 -0.98 15 13 C 0.38 5.86 4.83 22.33 0.11 5.97 15 14 F -0.07 -2.29 16.66 44.97 0.75 -1.54 15 15 F -0.21 -5.87 15.30 44.97 0.69 -5.18 15 16 F -0.26 -7.69 15.30 44.97 0.69 -7.00 15 17 F -0.21 -5.96 15.30 44.97 0.69 -5.27 15 18 F -0.12 -3.13 15.30 44.97 0.69 -2.44 15 19 C -0.11 -1.03 8.60 22.23 0.19 -0.84 15 20 C 0.01 0.12 9.60 22.53 0.22 0.33 15 21 H 0.41 8.78 6.50 -92.71 -0.60 8.18 15 22 H 0.09 2.84 8.14 -2.39 -0.02 2.82 15 23 H 0.09 2.85 8.14 -2.39 -0.02 2.83 15 24 H 0.20 1.05 6.41 -2.91 -0.02 1.03 15 25 H 0.20 1.84 7.38 -2.91 -0.02 1.82 15 26 H 0.20 1.54 7.38 -2.91 -0.02 1.52 15 27 H 0.21 0.94 7.65 -2.91 -0.02 0.92 15 Total: -1.00 -76.48 271.93 2.94 -73.54 By element: Atomic # 1 Polarization: 19.85 SS G_CDS: -0.73 Total: 19.12 kcal Atomic # 6 Polarization: 23.80 SS G_CDS: 3.09 Total: 26.89 kcal Atomic # 7 Polarization: -81.11 SS G_CDS: -2.86 Total: -83.97 kcal Atomic # 8 Polarization: -14.09 SS G_CDS: -0.06 Total: -14.16 kcal Atomic # 9 Polarization: -24.93 SS G_CDS: 3.50 Total: -21.43 kcal Total: -76.48 2.94 -73.54 kcal The number of atoms in the molecule is 27 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300019679963.mol2 28 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 464.836 kcal (2) G-P(sol) polarization free energy of solvation -76.484 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 388.352 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.940 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -73.544 kcal (6) G-S(sol) free energy of system = (1) + (5) 391.292 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.37 seconds